{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,16]],"date-time":"2026-06-16T06:53:48Z","timestamp":1781592828155,"version":"3.54.5"},"reference-count":53,"publisher":"Wiley","issue":"11","license":[{"start":{"date-parts":[[2026,6,11]],"date-time":"2026-06-11T00:00:00Z","timestamp":1781136000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2026,6,11]],"date-time":"2026-06-11T00:00:00Z","timestamp":1781136000000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemBioChem"],"published-print":{"date-parts":[[2026,6,15]]},"abstract":"<jats:p>Platinum(II)\u2010based photoactivatable anticancer agents that combine chemotherapy and photodynamic therapy (PDT) represent a promising strategy to overcome resistance and systemic toxicity of classical platinum drugs. Herein, we report a density functional theory (DFT) and time\u2010dependent DFT investigation of dipicolylamine (dpa)\u2010based monofunctional Pt(II) complexes conjugated to boron dipyrromethene (BODIPY) chromophores. Starting from two experimentally characterized systems, we designed new Pt\u2013BODIPY architectures aimed at shifting light absorption into the therapeutic window (600\u2013850\u2009nm) while preserving platinum reactivity toward DNA. The results demonstrate that extension of \u03c0\u2010conjugation and appropriate linker engineering effectively redshift the absorption maximum up to 661\u2009nm without compromising capability of singlet oxygen generation. All conjugates exhibit triplet energies (1.03\u20131.57\u2009eV) sufficient to sensitize molecular oxygen and calculated intersystem crossing (ISC) rates typical of chromophore\u2010dominated systems, with limited spin\u2013orbit coupling (SOC) enhancement from the Pt center. Mechanistic analysis of aquation and guanine coordination shows activation barriers and thermodynamics comparable to conventional Pt(II) drugs, indicating that chromophore conjugation does not hinder DNA platination. Overall, this study provides structure\u2013property relationships and rational guidelines for the development of dual\u2010action Pt\u2013BODIPY chemo\u2010photodynamic agents.<\/jats:p>","DOI":"10.1002\/cbic.70422","type":"journal-article","created":{"date-parts":[[2026,6,12]],"date-time":"2026-06-12T06:40:23Z","timestamp":1781246423000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Computational Analysis of Chromophore\u2010Controlled Photoactivation in Monofunctional Platinum(II)\u2013BODIPY Conjugates for Dual Chemo\u2010Photodynamic Therapy"],"prefix":"10.1002","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4431-9510","authenticated-orcid":false,"given":"Fortuna","family":"Ponte","sequence":"first","affiliation":[{"name":"Department of Chemistry and Chemical Technologies University of Calabria  Rende Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4686-6876","authenticated-orcid":false,"given":"Gloria","family":"Mazzone","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Chemical Technologies University of Calabria  Rende Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,6,11]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1038\/222385a0"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00018-019-03022-7"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1111\/j.1479-828X.1995.tb02170.x"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ctrv.2007.01.009"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1021\/ic200148n"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1056\/NEJMoa011954"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1021\/ed083p728"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1039\/D2DT01875F"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.1039\/b907567d"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-60327-459-3_18"},{"key":"e_1_2_8_12_1","doi-asserted-by":"publisher","DOI":"10.3390\/ijms21124392"},{"key":"e_1_2_8_13_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jproteome.8b00867"},{"key":"e_1_2_8_14_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11912-026-01742-1"},{"key":"e_1_2_8_15_1","doi-asserted-by":"publisher","DOI":"10.1039\/D3CB00087G"},{"key":"e_1_2_8_16_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41419-022-04912-8"},{"key":"e_1_2_8_17_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.drup.2015.11.004"},{"key":"e_1_2_8_18_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1207670109"},{"key":"e_1_2_8_19_1","doi-asserted-by":"publisher","DOI":"10.1039\/D3DT02678G"},{"key":"e_1_2_8_20_1","doi-asserted-by":"publisher","DOI":"10.3390\/ph14020133"},{"key":"e_1_2_8_21_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.1c00822"},{"key":"e_1_2_8_22_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1002565107"},{"key":"e_1_2_8_23_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201906203"},{"key":"e_1_2_8_24_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201806911"},{"key":"e_1_2_8_25_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.27392"},{"key":"e_1_2_8_26_1","doi-asserted-by":"publisher","DOI":"10.3390\/molecules27175635"},{"key":"e_1_2_8_27_1","doi-asserted-by":"publisher","DOI":"10.1002\/ejic.202400309"},{"key":"e_1_2_8_28_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jinorgbio.2023.112160"},{"key":"e_1_2_8_29_1","doi-asserted-by":"publisher","DOI":"10.1039\/C9OB00698B"},{"key":"e_1_2_8_30_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.9b01002"},{"key":"e_1_2_8_31_1","doi-asserted-by":"publisher","DOI":"10.3390\/molecules27041396"},{"key":"e_1_2_8_32_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.2c04544"},{"key":"e_1_2_8_33_1","doi-asserted-by":"publisher","DOI":"10.1016\/J.DYEPIG.2017.01.075"},{"key":"e_1_2_8_34_1","doi-asserted-by":"publisher","DOI":"10.1039\/D1DT03200C"},{"key":"e_1_2_8_35_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.joc.5b00691"},{"key":"e_1_2_8_36_1","doi-asserted-by":"publisher","DOI":"10.1002\/smo.20240023"},{"key":"e_1_2_8_37_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202005269"},{"key":"e_1_2_8_38_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct500426h"},{"key":"e_1_2_8_39_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.dyepig.2016.02.021"},{"key":"e_1_2_8_40_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0166-1280(00)00502-9"},{"key":"e_1_2_8_41_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2010.01.001"},{"key":"e_1_2_8_42_1","doi-asserted-by":"publisher","DOI":"10.3390\/molecules29184298"},{"key":"e_1_2_8_43_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ica.2017.06.001"},{"key":"e_1_2_8_44_1","doi-asserted-by":"publisher","DOI":"10.1080\/0026897042000275053"},{"key":"e_1_2_8_45_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.200700887"},{"key":"e_1_2_8_46_1","volume-title":"Gaussian 16, Revision B.01","author":"Frisch M. J.","year":"2016"},{"key":"e_1_2_8_47_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp810292n"},{"key":"e_1_2_8_48_1","doi-asserted-by":"publisher","DOI":"10.1007\/BF01114537"},{"key":"e_1_2_8_49_1","doi-asserted-by":"publisher","DOI":"10.1039\/b508541a"},{"key":"e_1_2_8_50_1","unstructured":"Chemissian News | Chemissian: Software to Analyze Spectra Build Density Maps and Molecular Orbitals Accessed May 2026 https:\/\/www.chemissian.com\/news."},{"key":"e_1_2_8_51_1","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1327"},{"key":"e_1_2_8_52_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201301291"},{"key":"e_1_2_8_53_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.4875810"},{"key":"e_1_2_8_54_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.3c00592"}],"container-title":["ChemBioChem"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/cbic.70422","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/full-xml\/10.1002\/cbic.70422","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/cbic.70422","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,6,16]],"date-time":"2026-06-16T06:18:56Z","timestamp":1781590736000},"score":1,"resource":{"primary":{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/10.1002\/cbic.70422"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,6,11]]},"references-count":53,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2026,6,15]]}},"alternative-id":["10.1002\/cbic.70422"],"URL":"https:\/\/doi.org\/10.1002\/cbic.70422","archive":["Portico"],"relation":{},"ISSN":["1439-4227","1439-7633"],"issn-type":[{"value":"1439-4227","type":"print"},{"value":"1439-7633","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,6,11]]},"assertion":[{"value":"2026-02-22","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-05-27","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-06-11","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e70422"}}